MMsINC Database Search


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MMsINC code: MMs00024120

Type: Neutral
Formula: C₈H₁₀N₂O₃

SMILES:

OCc1ncc(C)c([N+](=O)[O-])c1C

InChI:

InChI=1/C8H10N2O3/c1-5-3-9-7(4-11)6(2)8(5)10(12)13/h3,11H,4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5403 kcal/mol

Physical Properties
Molecular Weight: 182.179 g/mol	logS: -1.16185	SlogP: 1.36534	Reactive groups: 0

Topological Properties
Globularity: 0.0737869	Sterimol/B1: 2.82471	Sterimol/B2: 2.90063	Sterimol/B3: 3.59706
Sterimol/B4: 4.88222	Sterimol/L: 10.5207

Surface and Volume Properties
Accessible surface: 360.344	Positive charged surface: 211.07	Negative charged surface: 149.274	Volume: 165.25
Hydrophobic surface: 216.499	Hydrophilic surface: 143.845

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.